Synonyms: 6-iodopravadoline | AM 630 | AM630
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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3
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Hydrogen bond donors
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0
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Rotatable bonds
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6
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Topological polar surface area
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43.7
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Molecular weight
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504.09
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XLogP
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4.62
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No. Lipinski's rules broken
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0
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Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
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SMILES / InChI / InChIKey
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Canonical SMILES
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COc1ccc(cc1)C(=O)c1c(C)n(c2c1ccc(c2)I)CCN1CCOCC1
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Isomeric SMILES
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COc1ccc(cc1)C(=O)c1c(C)n(c2c1ccc(c2)I)CCN1CCOCC1
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InChI
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InChI=1S/C23H25IN2O3/c1-16-22(23(27)17-3-6-19(28-2)7-4-17)20-8-5-18(24)15-21(20)26(16)10-9-25-11-13-29-14-12-25/h3-8,15H,9-14H2,1-2H3
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InChI Key
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JHOTYHDSLIUKCJ-UHFFFAOYSA-N
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Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
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